Mol:FL2F1AGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
30 33 0 0 0 0 0 0 0 0999 V2000
-3.5010 -0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5010 -0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9447 -1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3884 -0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3884 -0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9447 0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8321 -1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2758 -0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2758 -0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8321 0.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7197 0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1527 -0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4143 0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4143 0.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1527 1.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7197 0.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8321 -1.7586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0573 0.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9811 1.0517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1029 1.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7963 0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3860 1.1440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9792 0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2859 1.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6962 1.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5334 1.3540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9390 1.7586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7283 1.2511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3428 1.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0573 0.5897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 1 2 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 11 1 0 0 0 0
7 17 2 0 0 0 0
18 1 1 0 0 0 0
14 19 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
21 19 1 0 0 0 0
23 29 1 0 0 0 0
29 30 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 32
M SMT 1 CH2OH
M SBV 1 32 -6.2888 5.0967
S SKP 8
ID FL2F1AGS0001
KNApSAcK_ID C00008193
NAME Liquiritin
CAS_RN 551-15-5
FORMULA C21H22O9
EXACTMASS 418.126382302
AVERAGEMASS 418.39398
SMILES c(c1C(C4)Oc(c3C(=O)4)cc(O)cc3)cc(OC(O2)C(O)C(O)C(O)C2CO)cc1
M END
